相关论文: Vibrational Relaxation at a Metal Surface: Electro…
We investigate the nonconservative open-system dynamics of an atom in a generic complex structured electromagnetic environment at temperature $T$. In such systems, when the atom moves along a translation-invariant axis of the environment, a…
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…
A theory of electronic friction is developed using the exact factorization of the electron-nuclear wavefunction. No assumption is made regarding the electronic bath, which can be made of independent or interacting electrons, and the nuclei…
We study formation of the Vibrational Distribution Function (VDF) in a molecular gas at low pressure, when vibrational levels are excited by electron impact and deactivated in collisions with walls and show that this problem has a…
In a previous contribution, we have set up the framework for the calculation of electronic friction for a slow atom traveling through a metal. We provide in the present work a generalization to the case of polyatomic molecules. This…
We simulate crystallization and melting with local Monte Carlo (LMC), event-chain Monte Carlo (ECMC), and with event-driven molecular dynamics (EDMD) in systems with up to one million three-dimensional hard spheres. We illustrate that our…
The classical three-body harmonic system in $\mathbb{R}^d$ ($d>1$) with finite rest lengths and zero total angular momentum $L=0$ is considered. This model describes the dynamics of the $L=0$ near-equilibrium configurations of three point…
The stress-driven motion of dislocations in crystalline solids, and thus the ensuing plastic deformation process, is greatly influenced by the presence or absence of various point-like defects such as precipitates or solute atoms. These…
The modes of attachments, detachments and relaxations of molecules of rubbers and gels on solid surfaces are keys to understanding their frictional properties. An early stochastic model of polymer relaxations on surfaces was given by…
The effects of dipolar interactions and molecular flexibility on the structure and phase behavior of bent-core molecular fluids are studied using Monte Carlo computer simulations. Some calculations of flexoelectric coefficients are also…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
Elastic knock-on is the main electron irradiation damage mechanism in metals including graphene. Atomic vibrations influence its cross-section, but only the out-of-plane direction has been considered so far in the literature. Here, we…
The precise theoretical determination of the geometrical parameters of molecules at the minima of their potential energy surface and of the corresponding vibrational properties are of fundamental importance for the interpretation of…
There has been increasing interest in recent years in using relativistic heavy-ion collisions to probe nuclear structure, such as static nuclear deformation. Here we discuss the role of quantum zero-point fluctuations of the surface…
Electron-electron scattering is one of the most important hot carrier relaxation pathways in plasmonic nanoparticles. Understanding the dynamics of this scattering process and the effects of this on excited state dephasing and relaxation is…
Relaxation of electronic spins in metals is significantly enhanced whenever a Fermi surface crosses Brillouin zone boundaries, special symmetry points, or lines of accidental degeneracy. A realistic calculation shows that if aluminum had…
Molecular dynamics calculations of inelastic collisions of atomic oxygen with molecular nitrogen are known to show orders of magnitude discrepancies with experimental results in the range from room temperature to many thousands of degrees…
We study the dynamic electrical response of a silicon-molecular monolayer-metal junctions and we observe two contributions in the admittance spectroscopy data. These contributions are related to dipolar relaxation and molecular organization…
The strong coupling between spin, lattice and electronic degrees of freedom in magnetic materials can produce interesting phenomena, including multiferroic and magnetodielectric (MD) behavior, and exotic coupled excitations, such as…
Quantum-mechanical (QM) and classical embedding models approximate a supermolecular quantum chemical calculation. This is particularly useful when the supermolecular calculation has a size that is out of reach for present QM models.…